==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ENDONUCLEASE 19-MAY-93 1BAO . COMPND 2 MOLECULE: BARNASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR Y.W.CHEN,A.R.FERSHT,K.HENRICK . 322 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16419.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 53.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 17.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 10 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 3 0 3 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 4 2 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 3 A V 0 0 94 0, 0.0 2,-0.8 0, 0.0 46,-0.0 0.000 360.0 360.0 360.0 -99.9 34.2 0.7 25.9 2 4 A I + 0 0 69 1,-0.1 19,-0.2 5,-0.1 0, 0.0 -0.887 360.0 132.5 -95.2 104.2 32.3 3.7 27.5 3 5 A N + 0 0 27 -2,-0.8 72,-2.9 72,-0.0 2,-0.2 0.036 32.0 103.5-142.9 29.6 30.8 5.6 24.5 4 6 A T S > S- 0 0 69 70,-0.2 4,-2.7 71,-0.1 5,-0.3 -0.722 78.7-106.4-106.3 161.6 27.1 6.4 25.2 5 7 A F H > S+ 0 0 28 -2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.928 118.5 37.4 -54.6 -54.1 25.6 9.8 26.2 6 8 A D H > S+ 0 0 97 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.922 116.5 52.1 -69.2 -47.1 24.9 8.9 29.9 7 9 A G H > S+ 0 0 28 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.920 117.6 37.3 -58.6 -42.7 28.1 6.8 30.3 8 10 A V H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.909 115.5 54.4 -75.5 -38.7 30.4 9.5 29.0 9 11 A A H X S+ 0 0 0 -4,-2.5 4,-1.4 -5,-0.3 -2,-0.2 0.931 113.8 41.7 -58.7 -46.0 28.4 12.3 30.6 10 12 A D H X S+ 0 0 75 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.895 111.3 55.4 -70.3 -39.7 28.7 10.7 34.0 11 13 A Y H X>S+ 0 0 44 -4,-2.3 4,-2.6 -5,-0.3 5,-0.6 0.919 109.7 47.4 -60.6 -43.9 32.3 9.7 33.6 12 14 A L H X5S+ 0 0 0 -4,-2.3 4,-0.5 1,-0.2 -1,-0.2 0.848 110.2 50.8 -63.0 -35.7 33.3 13.4 32.8 13 15 A Q H <5S+ 0 0 66 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.782 122.6 33.4 -73.0 -30.6 31.3 14.9 35.8 14 16 A T H <5S+ 0 0 92 -4,-1.4 -2,-0.2 -3,-0.2 -3,-0.2 0.939 130.8 26.2 -89.9 -63.5 33.1 12.4 38.1 15 17 A Y H <5S- 0 0 142 -4,-2.6 -3,-0.2 2,-0.2 -2,-0.1 0.507 92.8-135.7 -82.2 -12.0 36.6 11.8 36.8 16 18 A H S < - 0 0 4 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 -0.206 45.2-102.2 -57.9 160.6 37.3 7.6 29.3 20 22 A D T 3 S+ 0 0 89 1,-0.3 -2,-0.1 -3,-0.1 27,-0.0 0.589 112.3 77.9 -65.2 -9.5 40.6 6.1 27.9 21 23 A N T 3 S+ 0 0 23 -19,-0.2 27,-1.7 26,-0.1 2,-0.4 0.147 79.1 90.8 -85.8 14.8 39.0 5.0 24.7 22 24 A Y E < +a 48 0A 19 -3,-1.1 2,-0.3 25,-0.2 27,-0.2 -0.923 46.4 172.8-115.4 145.2 39.1 8.6 23.2 23 25 A I E -a 49 0A 17 25,-1.9 27,-2.8 -2,-0.4 29,-0.2 -0.926 32.2-106.5-140.0 160.3 41.9 10.2 21.1 24 26 A T > - 0 0 31 -2,-0.3 4,-2.1 25,-0.2 5,-0.2 -0.429 33.9-100.7 -86.0 174.6 41.9 13.6 19.4 25 27 A K H > S+ 0 0 94 1,-0.2 4,-2.0 2,-0.2 8,-0.1 0.899 124.8 48.5 -56.0 -44.3 41.7 14.3 15.7 26 28 A S H > S+ 0 0 79 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.842 108.0 50.5 -57.9 -48.3 45.5 14.8 15.7 27 29 A E H > S+ 0 0 100 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.899 111.5 50.2 -59.0 -44.9 46.3 11.7 17.6 28 30 A A H <>S+ 0 0 0 -4,-2.1 5,-3.0 2,-0.2 4,-0.3 0.866 109.2 51.4 -62.7 -44.5 44.1 9.7 15.1 29 31 A Q H ><5S+ 0 0 107 -4,-2.0 3,-2.2 3,-0.2 -2,-0.2 0.930 106.2 53.4 -57.9 -50.4 45.8 11.3 12.1 30 32 A A H 3<5S+ 0 0 94 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.844 107.3 54.2 -54.6 -39.1 49.4 10.5 13.4 31 33 A L T 3<5S- 0 0 99 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.602 130.5 -94.9 -73.8 -12.6 48.2 6.9 13.6 32 34 A G T < 5 + 0 0 34 -3,-2.2 2,-0.3 -4,-0.3 -3,-0.2 0.588 65.6 160.0 109.3 12.9 47.1 6.8 10.1 33 35 A W < - 0 0 18 -5,-3.0 2,-0.5 -8,-0.1 -1,-0.3 -0.550 19.2-167.5 -75.1 130.9 43.3 7.7 10.3 34 36 A V >>> - 0 0 69 -2,-0.3 3,-2.2 1,-0.1 5,-0.8 -0.984 12.4-152.8-118.4 104.8 42.2 9.0 6.9 35 37 A A G >45S+ 0 0 56 -2,-0.5 3,-1.0 1,-0.3 46,-0.2 0.827 92.6 58.3 -44.7 -46.6 38.7 10.6 7.3 36 38 A S G 345S+ 0 0 106 1,-0.3 -1,-0.3 2,-0.1 44,-0.1 0.456 108.7 44.7 -65.1 -14.2 37.8 9.8 3.6 37 39 A K G <45S- 0 0 101 -3,-2.2 -1,-0.3 42,-0.1 -2,-0.2 0.304 97.2-136.8-111.3 -8.3 38.3 6.1 4.1 38 40 A G T <<5 + 0 0 13 -3,-1.0 41,-0.5 -4,-0.7 3,-0.3 0.887 55.2 141.5 51.9 43.1 36.5 5.8 7.4 39 41 A N >>< + 0 0 26 -5,-0.8 4,-2.1 1,-0.2 3,-1.2 0.099 16.7 119.9-100.3 14.2 39.3 3.5 8.8 40 42 A L H 3> S+ 0 0 0 39,-0.5 4,-2.7 1,-0.3 7,-0.2 0.878 78.0 53.4 -50.0 -46.6 39.6 4.7 12.4 41 43 A A H 34 S+ 0 0 27 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.760 108.4 50.1 -59.8 -31.9 38.7 1.1 13.6 42 44 A D H <4 S+ 0 0 134 -3,-1.2 -1,-0.2 1,-0.1 -2,-0.2 0.842 120.6 33.3 -76.7 -37.2 41.4 -0.3 11.5 43 45 A V H < S+ 0 0 43 -4,-2.1 -2,-0.2 1,-0.2 -3,-0.2 0.711 134.7 21.2 -97.2 -11.8 44.1 2.0 12.7 44 46 A A S >< S- 0 0 7 -4,-2.7 3,-2.1 -5,-0.2 -1,-0.2 -0.573 84.5-155.9-154.1 67.2 43.1 2.7 16.4 45 47 A P T 3 S+ 0 0 93 0, 0.0 -4,-0.1 0, 0.0 3,-0.1 -0.216 75.8 14.1 -52.3 131.8 40.9 -0.3 17.3 46 48 A G T 3 S+ 0 0 58 31,-0.3 2,-0.3 1,-0.3 -5,-0.1 0.442 102.8 117.6 78.9 2.1 38.4 0.4 20.1 47 49 A K < - 0 0 72 -3,-2.1 2,-0.3 -7,-0.2 -1,-0.3 -0.688 44.4-162.0-107.1 158.1 38.9 4.2 20.0 48 50 A S E -a 22 0A 4 -27,-1.7 -25,-1.9 -2,-0.3 2,-0.3 -0.899 32.6-102.5-128.7 150.6 36.6 7.1 19.3 49 51 A I E +a 23 0A 3 -2,-0.3 24,-2.3 -27,-0.2 2,-0.3 -0.591 62.6 131.8 -77.4 134.5 37.5 10.7 18.3 50 52 A G E +B 72 0B 3 -27,-2.8 22,-0.3 -2,-0.3 -2,-0.0 -0.929 28.0 61.3-179.0 153.7 37.1 13.1 21.4 51 53 A G E + 0 0 15 20,-2.5 21,-0.2 1,-0.4 -27,-0.1 0.198 63.7 129.7 107.8 -9.7 38.7 15.8 23.4 52 54 A D E - 0 0 40 19,-0.5 19,-2.3 -29,-0.2 -1,-0.4 -0.357 63.6-104.0 -78.3 159.8 39.1 18.6 20.9 53 55 A I E -B 70 0B 102 17,-0.2 2,-0.6 -2,-0.1 17,-0.3 -0.548 25.5-145.9 -77.8 139.0 37.9 22.1 21.6 54 56 A F - 0 0 34 15,-2.4 15,-0.5 -2,-0.2 33,-0.0 -0.986 8.2-144.4-112.7 123.1 34.7 23.1 19.9 55 57 A S - 0 0 64 -2,-0.6 14,-0.2 13,-0.1 -1,-0.2 0.910 14.3-141.6 -58.4 -52.7 34.9 26.8 18.9 56 58 A N > + 0 0 30 12,-0.1 3,-1.3 7,-0.0 -1,-0.1 0.781 41.0 161.4 85.5 36.6 31.1 27.6 19.5 57 59 A R T 3 + 0 0 217 1,-0.3 -3,-0.0 2,-0.1 0, 0.0 0.906 66.7 51.6 -61.7 -46.6 31.4 29.9 16.5 58 60 A E T 3 S- 0 0 157 1,-0.1 2,-0.3 0, 0.0 -1,-0.3 0.151 107.7-127.0 -79.4 13.8 27.6 30.0 15.8 59 61 A G < + 0 0 50 -3,-1.3 4,-0.2 1,-0.1 -2,-0.1 0.284 69.6 128.7 59.2 -7.0 27.1 31.1 19.5 60 62 A K + 0 0 67 -2,-0.3 44,-0.1 2,-0.1 -1,-0.1 0.577 55.1 68.1 -49.8 -32.6 24.5 28.4 20.3 61 63 A L S S- 0 0 2 1,-0.1 2,-0.1 34,-0.0 89,-0.1 -0.722 102.9 -88.1 -94.8 147.4 26.1 26.9 23.4 62 64 A P - 0 0 34 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.299 41.4-145.5 -65.5 130.9 26.2 29.2 26.5 63 65 A G + 0 0 54 -4,-0.2 2,-0.3 -2,-0.1 5,-0.1 -0.639 26.2 160.9 -94.3 147.2 29.1 31.5 26.9 64 66 A K > - 0 0 62 -2,-0.2 3,-1.2 3,-0.2 2,-0.4 -0.883 49.6 -94.4-164.0 148.2 30.8 32.5 30.2 65 67 A S T 3 S+ 0 0 103 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 -0.677 112.4 23.1 -77.5 128.7 34.3 34.0 30.4 66 68 A G T 3 S+ 0 0 74 -2,-0.4 2,-0.6 1,-0.3 -1,-0.2 0.134 95.9 123.8 102.4 -12.0 36.9 31.3 31.2 67 69 A R < - 0 0 46 -3,-1.2 2,-0.4 22,-0.1 -1,-0.3 -0.658 38.3-175.2 -91.4 128.9 34.7 28.7 29.7 68 70 A T - 0 0 66 -2,-0.6 22,-0.7 -3,-0.1 2,-0.4 -0.919 17.1-136.1-119.2 143.8 35.9 26.5 26.9 69 71 A W E - C 0 89B 10 -15,-0.5 -15,-2.4 -2,-0.4 2,-0.3 -0.773 17.7-170.7 -99.6 144.9 33.8 23.9 25.1 70 72 A R E -BC 53 88B 92 18,-2.4 18,-2.2 -2,-0.4 2,-0.3 -0.915 7.1-152.0-129.0 153.4 35.1 20.4 24.2 71 73 A E E - C 0 87B 24 -19,-2.3 -20,-2.5 -2,-0.3 -19,-0.5 -0.874 10.8-177.7-125.2 156.2 33.4 17.7 22.0 72 74 A A E -BC 50 86B 0 14,-1.4 14,-2.7 -2,-0.3 2,-0.3 -0.936 30.9-109.9-154.1 146.1 33.5 13.9 21.9 73 75 A D E - C 0 85B 0 -24,-2.3 2,-0.3 -2,-0.3 12,-0.3 -0.668 30.3-153.5 -80.2 142.1 32.0 11.4 19.5 74 76 A I + 0 0 0 10,-2.3 10,-0.4 -2,-0.3 -70,-0.2 -0.903 66.9 11.4-121.2 147.0 29.1 9.2 20.8 75 77 A N S S+ 0 0 73 -72,-2.9 2,-0.4 -2,-0.3 -1,-0.1 0.574 82.9 149.4 67.2 17.0 27.9 5.7 19.6 76 78 A F + 0 0 7 -73,-0.2 -1,-0.2 -3,-0.2 3,-0.1 -0.683 11.1 144.8 -83.3 136.4 31.0 5.1 17.5 77 79 A T - 0 0 111 1,-0.6 -31,-0.3 -2,-0.4 2,-0.3 0.633 68.9 -25.5-132.7 -45.1 32.3 1.6 16.9 78 80 A S S S+ 0 0 75 2,-0.2 -1,-0.6 -33,-0.1 2,-0.2 -0.936 95.9 39.4-160.6 172.1 33.6 1.4 13.3 79 81 A G S S- 0 0 31 -41,-0.5 -39,-0.5 -2,-0.3 -38,-0.2 -0.498 99.5 -10.1 87.7-153.4 33.2 3.1 9.9 80 82 A F S S- 0 0 135 -2,-0.2 -2,-0.2 1,-0.1 2,-0.1 -0.473 84.6 -92.1 -75.5 152.4 32.7 6.7 9.1 81 83 A R - 0 0 64 -46,-0.2 -1,-0.1 -2,-0.1 2,-0.1 -0.408 41.8-141.4 -69.5 153.2 31.9 9.1 12.1 82 84 A N - 0 0 45 2,-0.2 -1,-0.1 -8,-0.2 -6,-0.1 -0.285 25.8 -98.2-102.0-167.5 28.2 9.7 12.8 83 85 A S S S+ 0 0 36 15,-0.2 17,-2.0 -2,-0.1 2,-0.5 0.205 83.7 110.9-104.2 6.5 26.4 12.9 13.9 84 86 A D + 0 0 27 -10,-0.4 -10,-2.3 14,-0.2 2,-0.3 -0.812 39.3 162.7 -93.6 125.4 26.3 12.2 17.6 85 87 A R E -CD 73 97B 5 12,-2.2 12,-1.5 -2,-0.5 2,-0.4 -0.972 32.6-142.1-143.6 147.8 28.5 14.3 19.9 86 88 A I E -CD 72 96B 0 -14,-2.7 -14,-1.4 -2,-0.3 2,-0.4 -0.933 18.4-158.9-107.2 132.3 28.7 15.2 23.6 87 89 A L E -CD 71 95B 0 8,-2.6 8,-3.1 -2,-0.4 2,-0.4 -0.995 14.2-179.6-115.5 121.6 29.6 18.9 24.3 88 90 A Y E -CD 70 94B 15 -18,-2.2 -18,-2.4 -2,-0.4 6,-0.2 -0.989 14.4-144.4-132.6 135.3 31.2 19.6 27.7 89 91 A S E > -C 69 0B 2 4,-1.9 3,-1.5 -2,-0.4 -20,-0.2 -0.390 31.3-107.3 -89.8 171.3 32.3 22.9 29.2 90 92 A S T 3 S+ 0 0 52 -22,-0.7 -21,-0.1 1,-0.3 -1,-0.1 0.667 125.1 52.7 -69.3 -23.2 35.2 23.6 31.6 91 93 A D T 3 S- 0 0 71 -23,-0.2 -1,-0.3 2,-0.1 -24,-0.0 0.069 124.8-106.1-105.3 19.4 32.6 24.1 34.2 92 94 A W < + 0 0 66 -3,-1.5 2,-0.4 1,-0.2 -2,-0.1 0.693 63.4 154.3 63.1 32.5 31.0 20.7 33.4 93 95 A L - 0 0 38 13,-0.0 -4,-1.9 14,-0.0 2,-0.5 -0.734 30.4-152.4 -82.6 139.9 27.9 21.7 31.6 94 96 A I E +D 88 0B 0 14,-2.1 13,-2.7 -2,-0.4 14,-1.7 -0.947 18.8 172.2-123.5 129.9 26.9 18.7 29.2 95 97 A Y E -DE 87 106B 0 -8,-3.1 -8,-2.6 -2,-0.5 2,-0.3 -0.918 16.7-146.3-130.9 154.4 25.0 19.0 26.0 96 98 A K E -DE 86 105B 59 9,-3.1 9,-2.0 -2,-0.3 2,-0.3 -0.880 10.5-175.7-122.9 156.9 24.1 16.6 23.3 97 99 A T E +D 85 0B 3 -12,-1.5 -12,-2.2 -2,-0.3 7,-0.1 -0.978 11.3 173.9-139.9 141.0 23.7 17.0 19.5 98 100 A T S S+ 0 0 78 5,-0.4 -15,-0.2 -2,-0.3 -14,-0.2 0.192 76.8 65.1-135.0 16.2 22.6 14.2 17.2 99 101 A D S S- 0 0 40 4,-0.4 3,-0.4 -16,-0.1 -15,-0.1 -0.044 121.3 -86.8-133.8 26.6 22.4 16.4 14.1 100 102 A H S S- 0 0 99 -17,-2.0 -16,-0.1 1,-0.2 -17,-0.0 0.945 86.1 -50.5 61.4 59.1 25.9 17.5 13.6 101 103 A Y S S+ 0 0 45 -18,-0.4 -1,-0.2 2,-0.2 3,-0.1 0.623 107.6 119.9 55.9 19.4 26.1 20.5 15.9 102 104 A Q S S+ 0 0 119 -3,-0.4 2,-0.3 1,-0.3 -2,-0.1 0.971 83.8 1.7 -68.6 -55.5 22.9 22.0 14.3 103 105 A T - 0 0 64 2,-0.0 -5,-0.4 49,-0.0 -4,-0.4 -0.938 69.4-155.4-134.0 155.4 21.0 22.0 17.6 104 106 A F - 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